3,4-dimethylhexylbenzene

C14H22 — CID 72602417

IUPAC3,4-dimethylhexylbenzene
SMILESCCC(C)C(C)CCc1ccccc1
InChIInChI=1S/C14H22/c1-4-12(2)13(3)10-11-14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3
InChIKeyXUCOTKBPSDXZDE-UHFFFAOYSA-N
MW190.33 g/mol
LogP4.30
Rot. Bonds5

About 3,4-dimethylhexylbenzene

3,4-dimethylhexylbenzene (PubChem CID 72602417) has the molecular formula C14H22 and a molecular weight of 190.33 g/mol. Its IUPAC name is 3,4-dimethylhexylbenzene.

Molecular Properties

Compound Name3,4-dimethylhexylbenzene
PubChem CID72602417
Molecular FormulaC14H22
Molecular Weight190.33 g/mol
Exact Mass190.17
IUPAC Name3,4-dimethylhexylbenzene
SMILESCCC(C)C(C)CCc1ccccc1
InChIInChI=1S/C14H22/c1-4-12(2)13(3)10-11-14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3
InChIKeyXUCOTKBPSDXZDE-UHFFFAOYSA-N
XLogP4.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.33
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

N,N,4-trimethyl-1-phenylhexan-3-amine
CID 54141645
2-methyl-4-phenylbutane-1,1-diol
CID 20647936
(2S,3R)-2,3-dimethyl-5-phenylpentanal
CID 88857677
2,3-dimethyl-N-(2-phenylethyl)pentan-1-amine
CID 22955485
(1-chloro-2-methyl-4-phenylbutyl)benzene
CID 86095449
(2R)-4-phenylbutane-2-thiol
CID 28974861
ethene;3-methylbutylbenzene
CID 145421013
(2S)-4-phenylbutan-2-amine
CID 6994564
ethane;methane;2-methylbutane;tris(2-phenylethylbenzene)
CID 159124725
5-methylheptylbenzene
CID 564254
N,N-diethyl-4-phenylbutan-2-amine
CID 567866
(3R)-1-phenylhexan-3-amine
CID 66612996

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylhexylbenzene?
The IUPAC name of 3,4-dimethylhexylbenzene (CID 72602417) is 3,4-dimethylhexylbenzene.
What is the SMILES notation for 3,4-dimethylhexylbenzene?
The canonical SMILES for 3,4-dimethylhexylbenzene is CCC(C)C(C)CCc1ccccc1.
What is the InChIKey of 3,4-dimethylhexylbenzene?
The InChIKey is XUCOTKBPSDXZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22/c1-4-12(2)13(3)10-11-14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3.
What are the key properties of 3,4-dimethylhexylbenzene?
3,4-dimethylhexylbenzene has a molecular weight of 190.33 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylhexylbenzene is sourced from PubChem (CID 72602417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).